Re: [Wien] Error in mBJGGA

2013-09-04 Thread Muhammad Sajjad
. Sincerely yours, S. Jalali *From:* Muhammad Sajjad sajja...@gmail.com *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Sent:* Tuesday, September 3, 2013 1:15 PM *Subject:* Re: [Wien] Error in mBJGGA Dear F. Tran Thank you for correction. I made a mistake

[Wien] Error in mBJGGA

2013-09-03 Thread Muhammad Sajjad
Dear Wien2k users I am am running mBJGGA calculations for ternary alloy. the super cell is of 8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin is involved) have completed with no error, but for 0.75 doping the following error is appearing. [msajjad@msajjad SCF75]$

Re: [Wien] Error in mBJGGA

2013-09-03 Thread tran
Hi, you have probably not selected the correct value for indxc in case.in0 or case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr. I guess that you did it correctly for 0.25 doping. F. Tran On Tue, 3 Sep 2013, Muhammad Sajjad wrote: Dear Wien2k users I am am running mBJGGA

Re: [Wien] Error in mBJGGA

2013-09-03 Thread Muhammad Sajjad
Dear F. Tran Thank you for correction. I made a mistake in case.in0_grr by selecting indxc value 55 instead of 50, and I am repeating this mistake for two days :( True Regards M. Sajjad On Tue, Sep 3, 2013 at 3:57 PM, t...@theochem.tuwien.ac.at wrote: Hi, you have probably not selected the

Re: [Wien] Error in mBJGGA

2013-09-03 Thread Saeid Jalali
, September 3, 2013 1:15 PM Subject: Re: [Wien] Error in mBJGGA Dear F. Tran Thank you for correction. I made a mistake in case.in0_grr by selecting indxc value 55  instead of 50, and I am repeating this mistake for two days :( True Regards M. Sajjad On Tue, Sep 3, 2013 at 3:57 PM, t